Name: JARVIS Open Catalyst All
License: NIST-PD

Dataset

JARVIS_Open_Catalyst_All

Download Original Data Files 434.4 MB

Download Dataset Parquet Files 391.1 MB

Download Dataset XYZ Files 490.7 MB

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Species content of dataset

Name :

JARVIS_Open_Catalyst_All

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi

Description :

The JARVIS_Open_Catalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the Open Catalyst Project (OCP) 460328 training, rest validation and test dataset. JARVIS is a set of tools and datasets built to meet current materials design challenges.

DOI :

https://doi.org/10.60732/198ab33a https://commons.datacite.org/doi.org/10.60732/198ab33a

Cite As :

Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. "JARVIS Open Catalyst All." ColabFit, 2023. https://doi.org/10.60732/198ab33a.

ColabFit ID :

DS_3u17g7ukggi5_0

Extended ID :

JARVIS_Open_Catalyst_All__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_3u17g7ukggi5_0

Date Added :

2023-09-13

License :

NIST-PD

Downloads :

133

Num. Configurations :

485,236

Num. Atoms :

37,726,627

Calculated Property Types :

energy

Elements :

Ag (1.16%) Al (4.26%) As (2.07%) Au (1.38%) B (0.05%) Bi (0.73%) C (2.12%) Ca (2.0%) Cd (0.65%) Cl (1.03%) Co (1.61%) Cr (1.24%) Cs (0.28%) Cu (1.81%) Fe (1.31%) Ga (2.65%) Ge (2.05%) H (4.17%) Hf (2.91%) Hg (0.55%) In (1.57%) Ir (1.42%) K (0.81%) Mn (1.17%) Mo (1.61%) N (2.47%) Na (1.14%) Nb (1.83%) Ni (2.57%) O (1.15%) Os (0.69%) P (3.06%) Pb (0.76%) Pd (2.85%) Pt (2.44%) Rb (0.47%) Re (0.6%) Rh (2.37%) Ru (1.54%) S (4.87%) Sb (1.34%) Sc (1.7%) Se (2.76%) Si (3.8%) Sn (1.6%) Sr (1.12%) Ta (1.9%) Tc (0.83%) Te (2.08%) Ti (4.01%) Tl (0.54%) V (2.14%) W (0.92%) Y (1.63%) Zn (1.84%) Zr (2.38%)

Methods :

DFT-rPBE

Software :

VASP

Publication Link :

https://doi.org/10.1021/acscatal.0c04525

Data Source Link :

https://figshare.com/ndownloader/files/40902845

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